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Sm7HoEr3

Alexandria ALEX

Alex-ID: agm005979747 · Space group: P2/m (#10)

Basic Information

Formula
Sm7HoEr3
Alex-ID
agm005979747
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
367.36
ų
Cell a
5.5971
Å
Cell b
9.9586
Å
Cell c
8.9927
Å
α angle
105.95
°
β angle
128.49
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm7HoEr3
Sm
7.00 · 63.6%
Ho
1.00 · 9.1%
Er
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1307
eV/atom
Formation energy
0.1276
eV/atom
Corrected total energy
-49.9277
eV
Raw total energy
-49.9277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.7673
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB3C7_250_spg10

Decomposition

Sm3(HoEr2)2 Sm SmEr2

Computed at

2023-08-14 00:10:39.671893

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005979747).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005979747
data_agm005979747
_cell_length_a     5.59708
_cell_length_b     9.95860
_cell_length_c     8.99274
_cell_angle_alpha  105.95172
_cell_angle_beta   128.49295
_cell_angle_gamma  89.99002
_cell_volume       367.35806
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sm1 Sm 0.91648 0.82955 0.91653 1.00000
  Sm2 Sm 0.85305 0.70790 0.35312 1.00000
  Sm3 Sm 0.67968 0.35963 0.17962 1.00000
  Sm4 Sm 0.32032 0.64037 0.82038 1.00000
  Sm5 Sm 0.50000 0.00000 0.50000 1.00000
  Sm6 Sm 0.14695 0.29210 0.64688 1.00000
  Sm7 Sm 0.08352 0.17045 0.08347 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.27894 0.99941 0.77899 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.72106 0.00059 0.22101 1.00000
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